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physics.chem-ph2022
Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi +3
The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, a…
quant-ph2022
Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers
Duo Song, Nicholas P. Bauman, Guen Prawiroatmodjo +7
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated…